Content for NMR-STAR saveframe, "assigned_chem_shift_list_pH_7_4"
save_assigned_chem_shift_list_pH_7_4
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_pH_7_4
_Assigned_chem_shift_list.Entry_ID 28130
_Assigned_chem_shift_list.ID 3
_Assigned_chem_shift_list.Name .
_Assigned_chem_shift_list.Sample_condition_list_ID 2
_Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details
;
-We used the atom nomenclature of tryptophan.
-Due to the stereocenter of Oia, 2 spinsystems are seen.
;
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
5 '2D 1H-13C HSQC' . . . 28130 3
6 '2D 1H-1H TOCSY' . . . 28130 3
7 '2D 1H-1H COSY' . . . 28130 3
8 '2D 1H-13C HMBC' . . . 28130 3
9 '2D 1H-1H TOCSY' . . . 28130 3
10 '2D 1H-1H COSY' . . . 28130 3
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_assembly_asym_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Ambiguity_set_ID
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 . 1 1 1 ACE H1 H 1 2.067 0.005 . 1 . . . . . 1 ACE H1 . 28130 3
2 . 1 . 1 1 1 ACE H2 H 1 2.067 0.005 . 1 . . . . . 1 ACE H2 . 28130 3
3 . 1 . 1 1 1 ACE H3 H 1 2.067 0.005 . 1 . . . . . 1 ACE H3 . 28130 3
4 . 1 . 1 1 1 ACE CH3 C 13 24.465 0.100 . 1 . . . . . 1 ACE CH3 . 28130 3
5 . 1 . 1 2 2 GLY HA2 H 1 3.916 0.005 . 5 . . . . . 2 GLY HA . 28130 3
6 . 1 . 1 2 2 GLY HA3 H 1 3.916 0.005 . 5 . . . . . 2 GLY HA . 28130 3
7 . 1 . 1 2 2 GLY CA C 13 44.781 0.100 . 5 . . . . . 2 GLY CA . 28130 3
8 . 1 . 1 3 3 GLY HA2 H 1 4.036 0.005 . 5 . . . . . 3 GLY HA . 28130 3
9 . 1 . 1 3 3 GLY HA3 H 1 4.036 0.005 . 5 . . . . . 3 GLY HA . 28130 3
10 . 1 . 1 3 3 GLY CA C 13 45.194 0.100 . 5 . . . . . 3 GLY CA . 28130 3
11 . 1 . 1 4 4 OIA HA H 1 4.618 0.005 . 1 . . . . . 4 Oia HA . 28130 3
12 . 1 . 1 4 4 OIA HB2 H 1 2.490 0.005 . 2 . . . . . 4 Oia HB2 . 28130 3
13 . 1 . 1 4 4 OIA HB3 H 1 2.445 0.005 . 2 . . . . . 4 Oia HB3 . 28130 3
14 . 1 . 1 4 4 OIA HG H 1 3.755 0.005 . 1 . . . . . 4 Oia HG . 28130 3
15 . 1 . 1 4 4 OIA HE3 H 1 7.349 0.005 . 1 . . . . . 4 Oia HE3 . 28130 3
16 . 1 . 1 4 4 OIA HZ2 H 1 7.021 0.005 . 1 . . . . . 4 Oia HZ2 . 28130 3
17 . 1 . 1 4 4 OIA HZ3 H 1 7.161 0.005 . 1 . . . . . 4 Oia HZ3 . 28130 3
18 . 1 . 1 4 4 OIA HH2 H 1 7.316 0.005 . 1 . . . . . 4 Oia HH2 . 28130 3
19 . 1 . 1 4 4 OIA CA C 13 53.848 0.100 . 1 . . . . . 4 Oia CA . 28130 3
20 . 1 . 1 4 4 OIA CB C 13 33.293 0.100 . 1 . . . . . 4 Oia CB . 28130 3
21 . 1 . 1 4 4 OIA CD2 C 13 131.600 0.100 . 1 . . . . . 4 Oia CD2 . 28130 3
22 . 1 . 1 4 4 OIA CE2 C 13 144.300 0.100 . 1 . . . . . 4 Oia CE2 . 28130 3
23 . 1 . 1 4 4 OIA CE3 C 13 127.030 0.100 . 1 . . . . . 4 Oia CE3 . 28130 3
24 . 1 . 1 4 4 OIA CZ2 C 13 113.332 0.100 . 1 . . . . . 4 Oia CZ2 . 28130 3
25 . 1 . 1 4 4 OIA CZ3 C 13 125.650 0.100 . 1 . . . . . 4 Oia CZ3 . 28130 3
26 . 1 . 1 4 4 OIA CH2 C 13 131.247 0.100 . 1 . . . . . 4 Oia CH2 . 28130 3
27 . 1 . 1 5 5 GLY HA2 H 1 3.997 0.005 . 5 . . . . . 5 GLY HA . 28130 3
28 . 1 . 1 5 5 GLY HA3 H 1 3.997 0.005 . 5 . . . . . 5 GLY HA . 28130 3
29 . 1 . 1 5 5 GLY CA C 13 44.726 0.100 . 5 . . . . . 5 GLY CA . 28130 3
30 . 1 . 1 6 6 GLY HA2 H 1 3.961 0.005 . 5 . . . . . 6 GLY HA . 28130 3
31 . 1 . 1 6 6 GLY HA3 H 1 3.961 0.005 . 5 . . . . . 6 GLY HA . 28130 3
32 . 1 . 1 6 6 GLY CA C 13 45.317 0.100 . 5 . . . . . 6 GLY CA . 28130 3
stop_
save_